The CP2K project : input section ET_COUPLING
Section
ET_COUPLING
Index of all sections
. This section is located at
__ROOT__
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FORCE_EVAL
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PROPERTIES
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ET_COUPLING
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specifies the two constraints/restraints for extracting ET coupling elements. This section can not be repeated and can be optional.
Subsections
DDAPC_RESTRAINT_A
DDAPC_RESTRAINT_B
BECKE_RESTRAINT_A
BECKE_RESTRAINT_B
PROGRAM_RUN_INFO
Section keywords
TYPE_OF_CONSTRAINT
Keyword descriptions
TYPE_OF_CONSTRAINT
TYPE_OF_CONSTRAINT DDAPC
Specifies the type of constraint
This optional keyword expects a keyword. Default value: NONE
valid keywords:
NONE
: NONE
DDAPC
: ddapc_restraint
BECKE
: Sperical potential
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